{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]amine

• ChemBase编号: 573282
• 分子式: C20H23FN4O
• 平均质量: 354.4212232
• 单一同位素质量: 354.1855896
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CNCC(N1CCCC1)c1occc1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CNCC(c1ccco1)N1CCCC1
• InChI: InChI=1S/C20H23FN4O/c21-17-7-5-15(6-8-17)20-16(13-23-24-20)12-22-14-18(19-4-3-11-26-19)25-9-1-2-10-25/h3-8,11,13,18,22H,1-2,9-10,12,14H2,(H,23,24)
• InChIKey: JAOYFHWQZULXAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]amine
• IUPAC传统名: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]amine
• 别名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-(2-furyl)-2-pyrrolidin-1-ylethanamine

理论计算性质

JChem

• Acid pKa: 14.503593
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.57009023
• LogD (pH = 7.4): 1.6061387
• Log P: 3.2804852
• 摩尔折射率: 100.2078 cm^3
• 极化性: 39.39856 Å^3
• 极化表面积: 57.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.31
• LOG S: -3.6
• 极化表面积: 57.09 Å^2
• 可自由旋转的化学键: 7